(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid

C19H26N6O6 — CID 122542123

IUPAC(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid
SMILESCOc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCCCN)C(=O)O)o1
InChIInChI=1S/C19H26N6O6/c1-30-14-8-3-2-6-11(14)16-24-25-17(31-16)13(10-15(21)26)23-19(29)22-12(18(27)28)7-4-5-9-20/h2-3,6,8,12-13H,4-5,7,9-10,20H2,1H3,(H2,21,26)(H,27,28)(H2,22,23,29)/t12-,13-/m0/s1
InChIKeySAUWXUYDAXFMAR-STQMWFEESA-N
MW434.45 g/mol
LogP0.54
Rot. Bonds12

About (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid (PubChem CID 122542123) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid
PubChem CID122542123
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid
SMILESCOc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCCCN)C(=O)O)o1
InChIInChI=1S/C19H26N6O6/c1-30-14-8-3-2-6-11(14)16-24-25-17(31-16)13(10-15(21)26)23-19(29)22-12(18(27)28)7-4-5-9-20/h2-3,6,8,12-13H,4-5,7,9-10,20H2,1H3,(H2,21,26)(H,27,28)(H2,22,23,29)/t12-,13-/m0/s1
InChIKeySAUWXUYDAXFMAR-STQMWFEESA-N
XLogP0.54
TPSA195.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid (CID 122542123) is (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid is COc1ccccc1-c1nnc([C@H](CC(N)=O)NC(=O)N[C@@H](CCCCN)C(=O)O)o1.
What is the InChIKey of (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid?
The InChIKey is SAUWXUYDAXFMAR-STQMWFEESA-N. The full InChI is InChI=1S/C19H26N6O6/c1-30-14-8-3-2-6-11(14)16-24-25-17(31-16)13(10-15(21)26)23-19(29)22-12(18(27)28)7-4-5-9-20/h2-3,6,8,12-13H,4-5,7,9-10,20H2,1H3,(H2,21,26)(H,27,28)(H2,22,23,29)/t12-,13-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid has a molecular weight of 434.45 g/mol, XLogP of 0.54, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(1S)-3-amino-1-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-oxopropyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 122542123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).